Information card for entry 1565198

Structure parameters

• Formula: C48 H76 Cu4 Mo16 N8 O78
• Calculated formula: C48 H44 Cu4 Mo16 N8 O78
• SMILES: c1cccc2[n]1[Cu]1([O]=C(O[Cu]3([n]4ccccc4c4[n]3cccc4)([O]=C(O1)C)[OH2])C)([O]=[Mo]134(=O)[O]567[Mo]8(O1)(=O)(=O)[O]1[Mo]9%105(=O)O[Mo]5%11(=[O][Cu]%12%13([n]%14ccccc%14c%14cccc[n]%12%14)[O]=C(O[Cu]%12([n]%14ccccc%14c%14[n]%12cccc%14)([O]=C(O%13)C)[OH2])C)(=O)[O]%12%13%10[Mo]%10(=O)([O]([Mo]6%12(O4)([O]8[Mo]1%13(=O)(=O)O%11)=O)[Mo]7(=O)(O3)([O]9%10)=O)(O5)=O)[n]1c2cccc1.O[Mo]123(O[Mo]45(=O)(O[Mo]67(=O)([O]8[Mo]9%10%11([O]146[Mo]14([O]3[Mo]3([O]29)(O[Mo]2(O%10)(O[Mo]8(=O)([O]%11132)([O]74)=O)(=O)=O)(=O)=O)(O5)=O)=O)=O)=O)=O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: A polyoxometalate supported copper dimeric complex: Synthesis, structure and electrocatalysis
• Authors of publication: Kumar, N. Tanmaya; Bhoi, Umashis; Naulakha, Pragya; Das, Samar K.
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 506
• Pages of publication: 119554
• a: 12.135 ± 0.003 Å
• b: 12.766 ± 0.003 Å
• c: 19.016 ± 0.005 Å
• α: 104.49 ± 0.008°
• β: 98.77 ± 0.009°
• γ: 111.063 ± 0.008°
• Cell volume: 2564 ± 1.1 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.2394
• Weighted residual factors for all reflections included in the refinement: 0.3043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.426
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No